nmmolhash.h

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/*==============================================*/
/* Copyright (C)  2019       NextMove Software  */
/* All rights reserved.                         */
/*                                              */
/* This file is part of molhash.                */
/*                                              */
/* The contents are covered by the terms of the */
/* BSD license, which is included in the file   */
/* license.txt.                                 */
/*==============================================*/
 
// This file will disappear in a future release; please don't include it
// directly. Use MolHash.h instead.
 
#include <RDGeneral/export.h>
#ifndef NMS_MOLHASH_H
#define NMS_MOLHASH_H
 
#include <string>
#include <vector>
 
namespace RDKit {
class RWMol;
namespace MolHash {
// atoms or bonds with this property set (value not important) will not be
// included in tautomerism when using the HetAtomTautomerv2 or
// HetAtomProtomerv2 hash functions.
constexpr const char *excludeFromTautomerismProp =
    "_MolHashExcludeFromTautomerism";
enum class HashFunction {
  AnonymousGraph = 1,
  ElementGraph = 2,
  CanonicalSmiles = 3,
  MurckoScaffold = 4,
  ExtendedMurcko = 5,
  MolFormula = 6,
  AtomBondCounts = 7,
  DegreeVector = 8,
  Mesomer = 9,
  HetAtomTautomer = 10,
  HetAtomProtomer = 11,
  RedoxPair = 12,
  Regioisomer = 13,
  NetCharge = 14,
  SmallWorldIndexBR = 15,
  SmallWorldIndexBRL = 16,
  ArthorSubstructureOrder = 17,
  HetAtomTautomerv2 =
      18,  //! Note that this is under active development and the results may
           //! change from one release to the next.
  HetAtomProtomerv2 =
      19,  //! Note that this is under active development and the results may
           //! change from one release to the next.
};
 
RDKIT_MOLHASH_EXPORT std::string MolHash(RWMol *mol, HashFunction func,
                                         bool useCXSmiles = false,
                                         unsigned cxFlagsToSkip = 0);
 
enum class StripType {
  AtomStereo = 1,
  BondStereo = 2,
  Isotope = 4,
  AtomMap = 8,
  Hydrogen = 16
};
 
RDKIT_MOLHASH_EXPORT void Strip(RWMol *mol, unsigned int striptype);
RDKIT_MOLHASH_EXPORT void SplitMolecule(RWMol *mol, std::vector<RWMol *> &molv);
}  // namespace MolHash
}  // namespace RDKit
#endif  // NMS_MOLHASH_H